methyl 4-cyclopropyl-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-2-methylbenzoate

C16H21BO4 — CID 123333353

IUPACmethyl 4-cyclopropyl-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-2-methylbenzoate
SMILESCOC(=O)c1cc(B2OCC(C)(C)O2)c(C2CC2)cc1C
InChIInChI=1S/C16H21BO4/c1-10-7-13(11-5-6-11)14(8-12(10)15(18)19-4)17-20-9-16(2,3)21-17/h7-8,11H,5-6,9H2,1-4H3
InChIKeyATJVZONDHJJBSJ-UHFFFAOYSA-N
MW288.15 g/mol
LogP2.18
Rot. Bonds3

About methyl 4-cyclopropyl-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-2-methylbenzoate

methyl 4-cyclopropyl-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-2-methylbenzoate (PubChem CID 123333353) has the molecular formula C16H21BO4 and a molecular weight of 288.15 g/mol. Its IUPAC name is methyl 4-cyclopropyl-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-cyclopropyl-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-2-methylbenzoate
PubChem CID123333353
Molecular FormulaC16H21BO4
Molecular Weight288.15 g/mol
Exact Mass288.15
IUPAC Namemethyl 4-cyclopropyl-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-2-methylbenzoate
SMILESCOC(=O)c1cc(B2OCC(C)(C)O2)c(C2CC2)cc1C
InChIInChI=1S/C16H21BO4/c1-10-7-13(11-5-6-11)14(8-12(10)15(18)19-4)17-20-9-16(2,3)21-17/h7-8,11H,5-6,9H2,1-4H3
InChIKeyATJVZONDHJJBSJ-UHFFFAOYSA-N
XLogP2.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 4-cyclopropyl-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-2-methylbenzoate with MolForge

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Related Compounds

methyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate
CID 141349895
methyl 4-(3,3-difluorocyclobutyl)-2,5-dimethylbenzoate
CID 126514851
methyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate
CID 67182748
methyl 4-(4,4-dimethylcyclohexyl)-2-methylbenzoate
CID 154726562
dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate
CID 13411242
sodium;4-cyclobutyl-5-iodo-2-methylbenzoic acid;methyl 4-cyclobutyl-5-iodo-2-methylbenzoate;hydroxide
CID 162087241
4-methoxycarbonyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 123734445
methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 170775181
methyl 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 53433864
methyl 6-cyclopropyl-4-methylpyridine-3-carboxylate
CID 172915603
methyl 4-(4-methoxycyclohexyl)-2-methylbenzoate
CID 67159282
iodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate
CID 167589294

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclopropyl-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-2-methylbenzoate?
The IUPAC name of methyl 4-cyclopropyl-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-2-methylbenzoate (CID 123333353) is methyl 4-cyclopropyl-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-2-methylbenzoate.
What is the SMILES notation for methyl 4-cyclopropyl-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-2-methylbenzoate?
The canonical SMILES for methyl 4-cyclopropyl-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-2-methylbenzoate is COC(=O)c1cc(B2OCC(C)(C)O2)c(C2CC2)cc1C.
What is the InChIKey of methyl 4-cyclopropyl-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-2-methylbenzoate?
The InChIKey is ATJVZONDHJJBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BO4/c1-10-7-13(11-5-6-11)14(8-12(10)15(18)19-4)17-20-9-16(2,3)21-17/h7-8,11H,5-6,9H2,1-4H3.
What are the key properties of methyl 4-cyclopropyl-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-2-methylbenzoate?
methyl 4-cyclopropyl-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-2-methylbenzoate has a molecular weight of 288.15 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopropyl-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-2-methylbenzoate is sourced from PubChem (CID 123333353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).